N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide

C15H16N2O2S — CID 169238157

IUPACN-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide
SMILESC#CCCCC(=O)N(CC#N)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H16N2O2S/c1-3-4-5-6-15(18)17(12-11-16)20(19)14-9-7-13(2)8-10-14/h1,7-10H,4-6,12H2,2H3
InChIKeyPPUCLRSTLAJLDG-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.17
Rot. Bonds6

About N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide

N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide (PubChem CID 169238157) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide
PubChem CID169238157
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide
SMILESC#CCCCC(=O)N(CC#N)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H16N2O2S/c1-3-4-5-6-15(18)17(12-11-16)20(19)14-9-7-13(2)8-10-14/h1,7-10H,4-6,12H2,2H3
InChIKeyPPUCLRSTLAJLDG-UHFFFAOYSA-N
XLogP2.17
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide?
The IUPAC name of N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide (CID 169238157) is N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide.
What is the SMILES notation for N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide?
The canonical SMILES for N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide is C#CCCCC(=O)N(CC#N)S(=O)c1ccc(C)cc1.
What is the InChIKey of N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide?
The InChIKey is PPUCLRSTLAJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-4-5-6-15(18)17(12-11-16)20(19)14-9-7-13(2)8-10-14/h1,7-10H,4-6,12H2,2H3.
What are the key properties of N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide?
N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide has a molecular weight of 288.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(4-methylphenyl)sulfinylhex-5-ynamide is sourced from PubChem (CID 169238157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).